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38 #ifndef INTEGRALS_2EL_BOXED_HEADER
39 #define INTEGRALS_2EL_BOXED_HEADER
int index_2
Definition: organize_distrs.h:84
Treal template_blas_sqrt(Treal x)
static const int HUGE_INTEGER_NUMBER
Definition: integrals_2el_boxed.cc:47
ergo_real * summedIntegralList
Definition: integrals_2el_utils.h:86
int noOfBasisFuncs
Definition: basisinfo.h:120
Constants for the number pi and some related numbers like sqrt(pi).
int get_list_of_labeled_distrs_maxLimitingFactor(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real threshold, ergo_real *resultMaxLimitingFactor, ergo_real maxDensityMatrixElement)
Definition: integrals_2el_utils.cc:269
Compressed sparse row (CSR) matrix functionality.
int monomialIndex
Definition: organize_distrs.h:67
std::vector< minimal_distr_struct > minimalDistrList
Definition: organize_distrs.h:122
#define LOG_CAT_ERROR
Definition: output.h:47
int c
Definition: integrals_2el_boxed.cc:53
double ergo_real
Definition: realtype.h:69
std::vector< batch_struct > batchList
Definition: organize_distrs.h:125
Definition: organize_distrs.h:51
int idx1
Definition: integrals_2el_boxed.cc:56
ergo_real maxAbsDmatElementGroup
Definition: organize_distrs.h:60
int d
Definition: integrals_2el_boxed.cc:53
Definition: basisinfo.h:112
int a
Definition: integrals_2el_boxed.cc:53
int basisFuncPairListIndex
Definition: organize_distrs.h:107
ergo_real centerCoords[3]
Definition: organize_distrs.h:55
Treal template_blas_fabs(Treal x)
Definition: organize_distrs.h:65
std::vector< distr_group_struct > groupList
Definition: organize_distrs.h:123
void compute_extent_for_list_of_distributions(int n, DistributionSpecStructLabeled *distrList, ergo_real threshold, ergo_real maxLimitingFactor, ergo_real maxabsDmatelement)
Definition: integrals_2el_utils.cc:252
std::vector< cluster_struct > clusterList
Definition: organize_distrs.h:124
Definition: organize_distrs.h:72
void allocate_buffers_needed_by_integral_code(const IntegralInfo &integralInfo, int maxNoOfMonomials, int basisFuncListCount_max, JK_contribs_buffer_struct *bufferStruct)
Definition: integrals_2el_utils.cc:126
monomial_info_struct monomial_info
Definition: integral_info.h:105
int id
Definition: integrals_2el_boxed.cc:364
int no_of_monomials_list[MONOMIAL_N_MAX+1]
Definition: monomial_info.h:61
int distrCount
Definition: organize_distrs.h:53
#define set_abcd_list_item_macro(i, A, B, C, D, v, i1, i2)
Definition: integrals_2el_boxed.cc:61
ergo_real maxLimitingFactorGroup
Definition: organize_distrs.h:59
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:94
int noOfGroups
Definition: organize_distrs.h:76
int b
Definition: integrals_2el_boxed.cc:53
Code for 2-electron integrals, computation of Coulomb (J) and HF exchange (K) matrices using a single...
Code for various utilities used by 2-electron integral computation (i.e. computation of J and K matri...
ergo_real get_max_abs_vector_element(int n, const ergo_real *vector)
Definition: integrals_2el_utils.cc:103
void print(int area, const char *routine)
Definition: utilities.h:111
Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
distr_org_struct org
Definition: organize_distrs_mm.h:64
int get_list_of_labeled_distrs(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real threshold, DistributionSpecStructLabeled *resultList, int maxCountDistrs, ergo_real maxLimitingFactor, const ergo_real *dens, ergo_real maxDensityMatrixElement)
Definition: integrals_2el_utils.cc:369
Basic OS access utilities.
void free_buffers_needed_by_integral_code(JK_contribs_buffer_struct *bufferStruct)
Definition: integrals_2el_utils.cc:152
#define LOG_CAT_INFO
Definition: output.h:49
int poly_ab_index
Definition: integrals_2el_boxed.cc:54
Definition: organize_distrs.h:103
ergo_real coeff
Definition: organize_distrs.h:68
Definition: organize_distrs.h:82
int poly_cd_index
Definition: integrals_2el_boxed.cc:55
Code for setting up basis functions starting from shells.
static int get_JK_contribs_from_2_interacting_boxes(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, int maxNoOfMonomials, ergo_real *J, ergo_real *K, const ergo_real *dens, const minimal_distr_struct *minimalDistrList_1, int noOfGroups_1, const distr_group_struct *groupList_1, const minimal_distr_struct *minimalDistrList_2, int noOfGroups_2, const distr_group_struct *groupList_2, const cluster_struct *clusterList_1, int nClusters_1, const cluster_struct *clusterList_2, int nClusters_2, const batch_struct *batchList_1, int nBatchs_1, const batch_struct *batchList_2, int nBatchs_2, const basis_func_pair_struct *basisFuncPairList_1, const basis_func_pair_struct *basisFuncPairList_2, int interactionWithSelf, ergo_real threshold, JK_contribs_buffer_struct *bufferStructPtr)
Definition: integrals_2el_boxed.cc:67
int index_1
Definition: organize_distrs.h:83
Parameters related to integral evaluation.
ergo_real densValue
Definition: integrals_2el_boxed.cc:58
#define LOG_AREA_INTEGRALS
Definition: output.h:60
Definition: integral_info.h:148
ergo_real * primitiveIntegralList_work
Definition: integrals_2el_utils.h:88
int basisFuncPairIndex
Definition: organize_distrs.h:66
Definition: integrals_2el_boxed.cc:52
Definition: organize_distrs_mm.h:63
Definition: integrals_2el_utils.h:85
int idx2
Definition: integrals_2el_boxed.cc:57
std::vector< basis_func_pair_struct > basisFuncPairList
Definition: organize_distrs.h:126
Functions for setting up lists of non-negligible basis function pairs, for 2-electron integrals.
int compute_JK_single_box(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real *J, ergo_real *K, const ergo_real *dens, ergo_real threshold)
Definition: integrals_2el_boxed.cc:373
int compute_JK_single_box(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real *J, ergo_real *K, const ergo_real *dens, ergo_real threshold)
Definition: integrals_2el_boxed.cc:373
Code for organizing a given set of primitive Gaussian distributions (typically coming from basis func...
int organize_distributions(const IntegralInfo &integralInfo, DistributionSpecStructLabeled *distrList_in, int distrCount, distr_org_struct *result, const ergo_real *boxCenterCoords, ergo_real boxWidth)
Definition: organize_distrs.cc:180
int nmax
Definition: organize_distrs.h:73
int startIndex
Definition: organize_distrs.h:52
int get_related_integrals_h(const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, int n1max, int noOfMonomials_1, int n2max, int noOfMonomials_2, ergo_real dx0, ergo_real dx1, ergo_real dx2, ergo_real alpha1, ergo_real alpha2, ergo_real alpha0, ergo_real *primitiveIntegralList, ergo_real *primitiveIntegralList_work, ergo_real resultPreFactor)
Definition: integrals_2el_utils.cc:176
int clusterStartIndex
Definition: organize_distrs.h:104
Definition: integrals_2el_boxed.cc:363
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
int noOfClusters
Definition: organize_distrs.h:105
ergo_real exponent
Definition: organize_distrs.h:56
ergo_real * primitiveIntegralList
Definition: integrals_2el_utils.h:87
int noOfBasisFuncPairs
Definition: organize_distrs.h:106
Time-measuring class.
Definition: utilities.h:80
#define pitopow52
Definition: pi.h:59
int groupStartIndex
Definition: organize_distrs.h:75